The compatibility of atomistic simulations with continuum methods is tested by applying empirical molecular dynamics to the diffusion of a boron dopant atom in silicon. Extended timescale simulations of the diffusion path are performed. The analysis of the position of boron during the migration events reveals a preference for a kick-out mechanism. The deduced migration length is in excellent agreement with the classical value, a promising conclusion encouraging the transition to all-atomistic process simulations. The diffusion coefficient of boron is analyzed in light of an accelerated diffusion in the presence of a silicon self-interstitial oversaturation. © EDP Sciences.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
Cuny, V., Brulin, Q., Lampin, E., Lecat, E., Krzeminski, C., & Cleri, F. (2006). Diffusion of boron in silicon: Compatibility of empirical molecular dynamics with continuum simulations. Europhysics Letters, 76(5), 842 - 848. https://doi.org/10.1209/epl/i2006-10334-y